2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

C31H26FN3O7 — CID 163197676

IUPAC2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESC[C@]1(F)[C@H](c2ccccc2C(=O)O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C31H26FN3O7/c1-31(32)25(21-14-8-9-15-22(21)27(37)38)23(18-41-28(39)20-12-6-3-7-13-20)42-29(31)35-17-16-24(34-30(35)40)33-26(36)19-10-4-2-5-11-19/h2-17,23,25,29H,18H2,1H3,(H,37,38)(H,33,34,36,40)/t23-,25-,29-,31+/m1/s1
InChIKeySJARWDOYALLUQG-VDFUNGNBSA-N
MW571.56 g/mol
LogP4.46
Rot. Bonds8

About 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (PubChem CID 163197676) has the molecular formula C31H26FN3O7 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
PubChem CID163197676
Molecular FormulaC31H26FN3O7
Molecular Weight571.56 g/mol
Exact Mass571.18
IUPAC Name2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESC[C@]1(F)[C@H](c2ccccc2C(=O)O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C31H26FN3O7/c1-31(32)25(21-14-8-9-15-22(21)27(37)38)23(18-41-28(39)20-12-6-3-7-13-20)42-29(31)35-17-16-24(34-30(35)40)33-26(36)19-10-4-2-5-11-19/h2-17,23,25,29H,18H2,1H3,(H,37,38)(H,33,34,36,40)/t23-,25-,29-,31+/m1/s1
InChIKeySJARWDOYALLUQG-VDFUNGNBSA-N
XLogP4.46
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoate
CID 163197682
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59203439
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (CID 163197676) is 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is C[C@]1(F)[C@H](c2ccccc2C(=O)O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The InChIKey is SJARWDOYALLUQG-VDFUNGNBSA-N. The full InChI is InChI=1S/C31H26FN3O7/c1-31(32)25(21-14-8-9-15-22(21)27(37)38)23(18-41-28(39)20-12-6-3-7-13-20)42-29(31)35-17-16-24(34-30(35)40)33-26(36)19-10-4-2-5-11-19/h2-17,23,25,29H,18H2,1H3,(H,37,38)(H,33,34,36,40)/t23-,25-,29-,31+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid has a molecular weight of 571.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is sourced from PubChem (CID 163197676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).